REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2w4u_1_W DATA FIRST_RESID 239 DATA SEQUENCE VTKLEKSIDD LEDELYAQKL KYKAISEELD HALNDMTSI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 239 V HA 0.000 nan 4.120 nan 0.000 0.244 239 V C 0.000 176.092 176.094 -0.003 0.000 1.182 239 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 239 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 240 T N -1.457 113.095 114.554 -0.003 0.000 2.788 240 T HA -0.202 4.148 4.350 0.000 0.000 0.268 240 T C 1.741 176.439 174.700 -0.003 0.000 1.044 240 T CA 2.020 64.119 62.100 -0.003 0.000 1.139 240 T CB -0.415 68.452 68.868 -0.002 0.000 0.867 240 T HN 0.511 nan 8.240 nan 0.000 0.454 241 K N 0.773 121.172 120.400 -0.003 0.000 2.009 241 K HA 0.018 4.338 4.320 0.000 0.000 0.210 241 K C 2.346 178.944 176.600 -0.004 0.000 1.049 241 K CA 1.458 57.744 56.287 -0.003 0.000 0.929 241 K CB -0.431 32.067 32.500 -0.002 0.000 0.714 241 K HN 0.357 nan 8.250 nan 0.000 0.440 242 L N 0.489 121.710 121.223 -0.004 0.000 2.093 242 L HA -0.165 4.175 4.340 0.000 0.000 0.208 242 L C 2.434 179.300 176.870 -0.007 0.000 1.085 242 L CA 1.158 55.995 54.840 -0.005 0.000 0.755 242 L CB -0.292 41.764 42.059 -0.005 0.000 0.904 242 L HN 0.280 nan 8.230 nan 0.000 0.435 243 E N 0.332 120.529 120.200 -0.006 0.000 2.077 243 E HA -0.267 4.083 4.350 0.000 0.000 0.193 243 E C 2.225 178.820 176.600 -0.008 0.000 0.989 243 E CA 1.181 57.576 56.400 -0.007 0.000 0.800 243 E CB 0.119 29.816 29.700 -0.006 0.000 0.746 243 E HN 0.265 nan 8.360 nan 0.000 0.452 244 K N -0.089 120.308 120.400 -0.006 0.000 2.032 244 K HA -0.125 4.195 4.320 0.000 0.000 0.209 244 K C 2.199 178.795 176.600 -0.007 0.000 1.048 244 K CA 1.631 57.915 56.287 -0.005 0.000 0.927 244 K CB -0.008 32.489 32.500 -0.004 0.000 0.712 244 K HN -0.005 nan 8.250 nan 0.000 0.441 245 S N 0.994 116.690 115.700 -0.007 0.000 2.402 245 S HA -0.109 4.361 4.470 0.000 0.000 0.229 245 S C 1.778 176.371 174.600 -0.012 0.000 1.021 245 S CA 0.952 59.147 58.200 -0.008 0.000 0.974 245 S CB -0.150 63.046 63.200 -0.006 0.000 0.800 245 S HN 0.345 nan 8.310 nan 0.000 0.484 246 I N 2.335 122.896 120.570 -0.014 0.000 2.252 246 I HA -0.242 3.928 4.170 0.000 0.000 0.245 246 I C 2.104 178.207 176.117 -0.025 0.000 1.102 246 I CA 1.906 63.194 61.300 -0.020 0.000 1.385 246 I CB -0.277 37.711 38.000 -0.020 0.000 1.064 246 I HN 0.295 nan 8.210 nan 0.000 0.414 247 D N 0.688 121.077 120.400 -0.019 0.000 2.117 247 D HA -0.300 4.340 4.640 0.000 0.000 0.197 247 D C 1.730 178.019 176.300 -0.018 0.000 0.987 247 D CA 1.700 55.689 54.000 -0.019 0.000 0.829 247 D CB -0.693 40.100 40.800 -0.011 0.000 0.961 247 D HN 0.566 nan 8.370 nan 0.000 0.460 248 D N 0.990 121.383 120.400 -0.013 0.000 2.097 248 D HA -0.207 4.433 4.640 0.000 0.000 0.195 248 D C 2.180 178.472 176.300 -0.014 0.000 0.989 248 D CA 1.017 55.011 54.000 -0.010 0.000 0.827 248 D CB -0.846 39.951 40.800 -0.006 0.000 0.966 248 D HN 0.379 nan 8.370 nan 0.000 0.456 249 L N -0.019 121.193 121.223 -0.018 0.000 2.046 249 L HA -0.107 4.233 4.340 0.000 0.000 0.208 249 L C 2.838 179.682 176.870 -0.042 0.000 1.077 249 L CA 1.617 56.444 54.840 -0.023 0.000 0.747 249 L CB -0.589 41.457 42.059 -0.021 0.000 0.896 249 L HN 0.090 nan 8.230 nan 0.000 0.432 250 E N -0.130 120.033 120.200 -0.061 0.000 2.153 250 E HA -0.258 4.092 4.350 0.000 0.000 0.194 250 E C 1.629 178.165 176.600 -0.107 0.000 0.988 250 E CA 1.274 57.607 56.400 -0.113 0.000 0.811 250 E CB 0.150 29.783 29.700 -0.111 0.000 0.746 250 E HN 0.366 nan 8.360 nan 0.000 0.466 251 D N 0.214 120.587 120.400 -0.044 0.000 2.137 251 D HA -0.107 4.533 4.640 0.000 0.000 0.202 251 D C 1.578 177.886 176.300 0.013 0.000 0.970 251 D CA 0.664 54.663 54.000 -0.002 0.000 0.837 251 D CB -0.022 40.782 40.800 0.008 0.000 0.981 251 D HN 0.166 nan 8.370 nan 0.000 0.475 252 E N -0.087 120.113 120.200 0.001 0.000 2.219 252 E HA -0.174 4.176 4.350 0.000 0.000 0.198 252 E C 2.143 178.750 176.600 0.012 0.000 0.998 252 E CA 0.406 56.809 56.400 0.006 0.000 0.818 252 E CB 0.033 29.734 29.700 0.001 0.000 0.741 252 E HN 0.312 nan 8.360 nan 0.000 0.477 253 L N -0.448 120.774 121.223 -0.002 0.000 1.988 253 L HA -0.204 4.136 4.340 0.000 0.000 0.207 253 L C 2.338 179.267 176.870 0.097 0.000 1.071 253 L CA 1.168 56.010 54.840 0.003 0.000 0.744 253 L CB -0.574 41.431 42.059 -0.091 0.000 0.893 253 L HN 0.249 nan 8.230 nan 0.000 0.433 254 Y N 0.279 120.573 120.300 -0.011 0.000 2.333 254 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 254 Y C 2.556 178.438 175.900 -0.031 0.000 1.144 254 Y CA 0.467 58.557 58.100 -0.017 0.000 1.228 254 Y CB -0.989 37.463 38.460 -0.013 0.000 0.985 254 Y HN 0.154 nan 8.280 nan 0.000 0.542 255 A N -0.383 122.511 122.820 0.123 0.000 1.858 255 A HA -0.279 4.041 4.320 0.000 0.000 0.216 255 A C 2.255 179.833 177.584 -0.010 0.000 1.190 255 A CA 1.934 53.992 52.037 0.034 0.000 0.617 255 A CB -0.824 18.186 19.000 0.016 0.000 0.827 255 A HN 0.462 nan 8.150 nan 0.000 0.443 256 Q N -0.682 119.113 119.800 -0.009 0.000 1.993 256 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 256 Q C 2.204 178.158 176.000 -0.078 0.000 0.984 256 Q CA 2.097 57.859 55.803 -0.068 0.000 0.837 256 Q CB -0.188 28.542 28.738 -0.014 0.000 0.902 256 Q HN 0.642 nan 8.270 nan 0.000 0.423 257 K N -0.063 120.357 120.400 0.035 0.000 2.127 257 K HA -0.206 4.114 4.320 0.000 0.000 0.208 257 K C 1.861 178.460 176.600 -0.002 0.000 1.047 257 K CA 1.359 57.686 56.287 0.067 0.000 0.927 257 K CB -0.072 32.549 32.500 0.202 0.000 0.716 257 K HN 0.230 nan 8.250 nan 0.000 0.450 258 L N -0.011 121.196 121.223 -0.026 0.000 2.127 258 L HA -0.067 4.273 4.340 0.000 0.000 0.203 258 L C 2.503 179.311 176.870 -0.104 0.000 1.080 258 L CA 0.826 55.624 54.840 -0.069 0.000 0.768 258 L CB -0.371 41.644 42.059 -0.073 0.000 0.924 258 L HN 0.166 nan 8.230 nan 0.000 0.444 259 K N -0.393 119.926 120.400 -0.135 0.000 2.218 259 K HA -0.246 4.074 4.320 0.000 0.000 0.205 259 K C 2.056 178.498 176.600 -0.263 0.000 1.046 259 K CA 1.670 57.846 56.287 -0.185 0.000 0.933 259 K CB -0.044 32.326 32.500 -0.218 0.000 0.728 259 K HN 0.127 nan 8.250 nan 0.000 0.454 260 Y N 0.787 121.094 120.300 0.012 0.000 2.138 260 Y HA -0.049 4.501 4.550 -0.000 0.000 0.286 260 Y C 2.082 177.981 175.900 -0.001 0.000 1.115 260 Y CA 1.023 59.128 58.100 0.007 0.000 1.105 260 Y CB -0.387 38.080 38.460 0.012 0.000 1.004 260 Y HN -0.077 nan 8.280 nan 0.000 0.494 261 K N 0.031 120.397 120.400 -0.058 0.000 2.184 261 K HA -0.335 3.985 4.320 0.000 0.000 0.210 261 K C 2.156 178.737 176.600 -0.032 0.000 1.048 261 K CA 1.450 57.720 56.287 -0.028 0.000 0.931 261 K CB -0.476 32.004 32.500 -0.034 0.000 0.718 261 K HN 0.333 nan 8.250 nan 0.000 0.465 262 A N 1.410 124.200 122.820 -0.050 0.000 1.834 262 A HA -0.215 4.105 4.320 0.000 0.000 0.216 262 A C 2.163 179.732 177.584 -0.026 0.000 1.203 262 A CA 1.687 53.699 52.037 -0.042 0.000 0.621 262 A CB -0.727 18.240 19.000 -0.055 0.000 0.841 262 A HN 0.289 nan 8.150 nan 0.000 0.446 263 I N -0.620 119.930 120.570 -0.034 0.000 2.286 263 I HA -0.206 3.964 4.170 0.000 0.000 0.248 263 I C 2.642 178.796 176.117 0.062 0.000 1.115 263 I CA 1.424 62.733 61.300 0.016 0.000 1.392 263 I CB -0.001 38.007 38.000 0.012 0.000 1.065 263 I HN 0.288 nan 8.210 nan 0.000 0.418 264 S N -0.047 115.699 115.700 0.076 0.000 2.382 264 S HA -0.200 4.270 4.470 0.000 0.000 0.228 264 S C 1.828 176.442 174.600 0.024 0.000 1.027 264 S CA 1.296 59.543 58.200 0.078 0.000 0.991 264 S CB -0.175 63.079 63.200 0.090 0.000 0.823 264 S HN 0.478 nan 8.310 nan 0.000 0.469 265 E N 0.532 120.727 120.200 -0.008 0.000 2.112 265 E HA -0.081 4.269 4.350 0.000 0.000 0.190 265 E C 2.047 178.613 176.600 -0.057 0.000 0.979 265 E CA 0.634 56.996 56.400 -0.063 0.000 0.814 265 E CB -0.052 29.602 29.700 -0.077 0.000 0.762 265 E HN 0.515 nan 8.360 nan 0.000 0.460 266 E N 0.699 120.901 120.200 0.004 0.000 2.160 266 E HA -0.192 4.158 4.350 0.000 0.000 0.195 266 E C 2.116 178.761 176.600 0.075 0.000 0.991 266 E CA 0.533 56.965 56.400 0.054 0.000 0.810 266 E CB 0.048 29.776 29.700 0.047 0.000 0.742 266 E HN 0.247 nan 8.360 nan 0.000 0.466 267 L N 1.017 122.272 121.223 0.052 0.000 1.988 267 L HA -0.228 4.112 4.340 0.000 0.000 0.207 267 L C 2.209 179.112 176.870 0.055 0.000 1.071 267 L CA 1.960 56.834 54.840 0.057 0.000 0.744 267 L CB -0.594 41.498 42.059 0.055 0.000 0.893 267 L HN 0.213 nan 8.230 nan 0.000 0.433 268 D N -2.092 118.320 120.400 0.020 0.000 2.172 268 D HA -0.294 4.346 4.640 0.000 0.000 0.196 268 D C 1.895 178.263 176.300 0.113 0.000 0.999 268 D CA 1.560 55.575 54.000 0.025 0.000 0.856 268 D CB -0.324 40.453 40.800 -0.038 0.000 0.934 268 D HN 0.328 nan 8.370 nan 0.000 0.453 269 H N 0.651 119.729 119.070 0.014 0.000 2.270 269 H HA 0.200 4.756 4.556 0.000 0.000 0.299 269 H C 2.151 177.485 175.328 0.011 0.000 1.077 269 H CA 1.451 57.506 56.048 0.011 0.000 1.294 269 H CB -0.876 28.891 29.762 0.009 0.000 1.371 269 H HN 0.330 nan 8.280 nan 0.000 0.491 270 A N 0.066 122.976 122.820 0.150 0.000 2.255 270 A HA 0.052 4.372 4.320 0.000 0.000 0.206 270 A C 2.200 179.818 177.584 0.058 0.000 1.193 270 A CA 0.431 52.514 52.037 0.076 0.000 0.794 270 A CB -0.580 18.458 19.000 0.064 0.000 0.794 270 A HN 0.341 nan 8.150 nan 0.000 0.481 271 L N -1.937 119.325 121.223 0.065 0.000 2.500 271 L HA 0.063 4.403 4.340 0.000 0.000 0.219 271 L C 2.100 178.995 176.870 0.042 0.000 1.057 271 L CA 0.182 55.049 54.840 0.045 0.000 0.854 271 L CB -0.126 41.957 42.059 0.040 0.000 1.078 271 L HN 0.268 nan 8.230 nan 0.000 0.480 272 N N 0.668 119.403 118.700 0.059 0.000 2.084 272 N HA -0.199 4.541 4.740 0.000 0.000 0.190 272 N C 1.364 176.887 175.510 0.022 0.000 1.030 272 N CA 1.844 54.923 53.050 0.048 0.000 0.849 272 N CB -0.151 38.383 38.487 0.079 0.000 1.012 272 N HN 0.418 nan 8.380 nan 0.000 0.423 273 D N 0.959 121.364 120.400 0.009 0.000 2.117 273 D HA -0.183 4.457 4.640 0.000 0.000 0.197 273 D C 1.957 178.257 176.300 -0.000 0.000 0.987 273 D CA 0.992 54.987 54.000 -0.008 0.000 0.829 273 D CB -0.736 40.048 40.800 -0.026 0.000 0.961 273 D HN 0.389 nan 8.370 nan 0.000 0.460 274 M N 1.262 120.866 119.600 0.006 0.000 2.296 274 M HA -0.066 4.414 4.480 0.000 0.000 0.265 274 M C 1.717 178.021 176.300 0.007 0.000 1.064 274 M CA 2.094 57.398 55.300 0.007 0.000 1.109 274 M CB -1.757 30.848 32.600 0.009 0.000 1.396 274 M HN 0.083 nan 8.290 nan 0.000 0.430 275 T N -1.547 113.014 114.554 0.011 0.000 2.915 275 T HA -0.005 4.345 4.350 0.000 0.000 0.269 275 T C 2.036 176.740 174.700 0.007 0.000 1.071 275 T CA 1.627 63.733 62.100 0.010 0.000 1.132 275 T CB -0.517 68.359 68.868 0.013 0.000 0.878 275 T HN 0.453 nan 8.240 nan 0.000 0.479 276 S N 0.308 116.011 115.700 0.005 0.000 2.395 276 S HA 0.308 4.778 4.470 0.000 0.000 0.225 276 S C 0.944 175.544 174.600 -0.001 0.000 1.027 276 S CA -0.211 57.990 58.200 0.001 0.000 0.965 276 S CB -0.317 62.882 63.200 -0.002 0.000 0.812 276 S HN 0.525 nan 8.310 nan 0.000 0.482 277 I N 0.000 120.569 120.570 -0.001 0.000 2.984 277 I HA 0.000 4.170 4.170 0.000 0.000 0.288 277 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 277 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 277 I HN 0.000 nan 8.210 nan 0.000 0.494